GENERAL INFO

Title: 000124254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 F 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.48251827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2246 -0.4373 1.3370 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1669 -132.9729 -140.1190 -3.5566 -7.5995 -2.8064

JOB |

Energies

Energy Value Units
SCF Done: -1028.48251939 Eh
Zero-point correction 0.450416 Eh
Thermal correction to Energy 0.472151 Eh
Thermal correction to Enthalpy 0.473095 Eh
Thermal correction to Gibbs Free Energy 0.401539 Eh
Sum of electronic and zero-point Energies -1028.032103 Eh
Sum of electronic and thermal Energies -1028.010369 Eh
Sum of electronic and thermal Enthalpies -1028.009425 Eh
Sum of electronic and thermal Free Energies -1028.080980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2172 0.4066 -1.3641 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8215 -133.0844 -140.1049 3.7863 8.0117 -2.9800

Report data Creative Commons License
This HTML file Creative Commons License